Pre-install Python dependencies in CI Docker images.

[alexxy/gromacs.git] / admin / ci-scripts / build-and-test-py-gmxapi-0.3.sh

diff --git a/admin/ci-scripts/build-and-test-py-gmxapi-0.3.sh b/admin/ci-scripts/build-and-test-py-gmxapi-0.3.sh
index e33fb3faaa8ace41e9f44b0bda7e04d2cde1fedb..43cc75f0e0cf5afc353c61238651f9e9cc54f13d 100644 (file)
--- a/admin/ci-scripts/build-and-test-py-gmxapi-0.3.sh
+++ b/admin/ci-scripts/build-and-test-py-gmxapi-0.3.sh
@@ -1,7 +1,7 @@
 #!/usr/bin/env bash
 #
-# Build, install, and test the gmxapi 0.2 Python package developed with
-# GROMACS 2021.
+# Build, install, and test the gmxapi 0.3 Python package developed with
+# GROMACS 2022.
 #
 # This script assumes an activated Python venv with the
 # gmxapi dependencies already installed, with `python` resolvable by the shell
@@ -17,25 +17,18 @@
 # Make sure the script errors if any commands error.
 set -e
 
-# Create "sdist" source distribution archive.
 pushd python_packaging/src
-  # TODO: Remove extraneous environment variable with resolution of #3273
-  # Ref: https://redmine.gromacs.org/issues/3273
-  GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
-      python setup.py sdist
-  # TODO: Identify SDIST
-
-  # Build and install from sdist.
-  # Note that tool chain may be provided differently in GROMACS 2020 and 2021.
+  # Make sure to delete any accidentally lingering build artifacts.
+  rm -rf build dist
+  # Build and install the gmxapi Python package.
+  # TODO(#3273): Reduce requirements for `setup.py` `sdist` command and provide build artifact.
   GMXTOOLCHAINDIR=$INSTALL_DIR/share/cmake/gromacs \
       python -m pip install \
+          --no-build-isolation \
           --no-cache-dir \
           --no-deps \
           --no-index \
-          --no-build-isolation \
-          dist/gmxapi*
-  # TODO: Build and install from $SDIST instead of wildcard.
-
+          .
 popd
 
 # Run Python unit tests.
@@ -59,25 +52,3 @@ if [ -x `which mpiexec` ]; then
       -n 1 ${PROGRAM[@]} --junitxml=$PLUGIN_MPI_TEST_XML : \
       -n 1 ${PROGRAM[@]}
 fi
-
-# Run Python acceptance tests.
-python -m pytest python_packaging/test --junitxml=$PY_ACCEPTANCE_TEST_XML --threads=2
-
-# Note: Multiple pytest processes getting --junitxml output file argument
-# may cause problems, so we set the option on only one of the launched processes.
-# See also Multiple Instruction Multiple Data Model for OpenMPI mpirun:
-# https://www.open-mpi.org/doc/v3.0/man1/mpiexec.1.php
-PROGRAM=(`which python` -m mpi4py -m pytest \
-        -p no:cacheprovider \
-        $PWD/python_packaging/test \
-        --threads=1)
-# shellcheck disable=SC2068
-if [ -x `which mpiexec` ]; then
-    PYTHONDONTWRITEBYTECODE=1 \
-    mpiexec --allow-run-as-root \
-      -x OMP_NUM_THREADS=1 \
-      --mca opal_warn_on_missing_libcuda 0 \
-      --mca orte_base_help_aggregate 0 \
-      -n 1 ${PROGRAM[@]} --junitxml=$PLUGIN_MPI_TEST_XML : \
-      -n 1 ${PROGRAM[@]}
-fi